PC-Compounds ::= { { id { id cid 6667368 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 16, 44, 14, 15, 9, 15, 29, 10, 11, 30, 14, 17, 34, 17, 18, 37, 17, 19, 14, 16, 28, 13, 15, 12, 20, 13, 21, 31, 32, 33, 19, 24, 25, 22, 35, 23, 36, 23, 38, 39, 26, 40, 27, 41, 27, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 4, top 16, bottom 14, below 28, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -146, 10, -4 }, { -1129, 10, -3 }, { 22666, 10, -4 }, { 11651, 10, -4 }, { 46429, 10, -4 }, { -23467, 10, -4 }, { -37669, 10, -4 }, { -46326, 10, -4 }, { -787, 10, -4 }, { 34611, 10, -4 }, { 55554, 10, -4 }, { 49252, 10, -4 }, { 36045, 10, -4 }, { -1231, 10, -3 }, { 23138, 10, -4 }, { -1201, 10, -4 }, { -35852, 10, -4 }, { -5056, 10, -3 }, { -55752, 10, -4 }, { 68767, 10, -4 }, { 5647, 10, -3 }, { 75732, 10, -4 }, { 69698, 10, -4 }, { -57902, 10, -4 }, { -6904, 10, -3 }, { -71111, 10, -4 }, { -766, 10, -2 }, { -1538, 10, -4 }, { 1198, 10, -3 }, { 4823, 10, -3 }, { 2859, 10, -3 }, { 7012, 10, -4 }, { -10642, 10, -4 }, { -22946, 10, -4 }, { 73472, 10, -4 }, { 5189, 10, -3 }, { -30914, 10, -4 }, { 86015, 10, -4 }, { 75316, 10, -4 }, { -53619, 10, -4 }, { -73398, 10, -4 }, { -77214, 10, -4 }, { -86896, 10, -4 }, { 8228, 10, -4 } }, y { { 24611, 10, -4 }, { -1562, 10, -4 }, { 23003, 10, -4 }, { 10272, 10, -4 }, { 6864, 10, -4 }, { 11406, 10, -4 }, { -5906, 10, -4 }, { 819, 10, -3 }, { 17576, 10, -4 }, { 5065, 10, -4 }, { -2705, 10, -4 }, { -10838, 10, -4 }, { -5815, 10, -4 }, { 7793, 10, -4 }, { 13385, 10, -4 }, { 29303, 10, -4 }, { 4941, 10, -4 }, { -10138, 10, -4 }, { -1181, 10, -4 }, { -4762, 10, -4 }, { -21556, 10, -4 }, { -15452, 10, -4 }, { -23732, 10, -4 }, { -20712, 10, -4 }, { -2711, 10, -4 }, { -22084, 10, -4 }, { -13255, 10, -4 }, { 21533, 10, -4 }, { 2594, 10, -4 }, { 14149, 10, -4 }, { -9943, 10, -4 }, { 36312, 10, -4 }, { 34772, 10, -4 }, { 19505, 10, -4 }, { 1678, 10, -4 }, { -28089, 10, -4 }, { -10167, 10, -4 }, { -17324, 10, -4 }, { -31983, 10, -4 }, { -27551, 10, -4 }, { 4095, 10, -4 }, { -30181, 10, -4 }, { -14578, 10, -4 }, { 19717, 10, -4 } }, z { { -24647, 10, -4 }, { -11733, 10, -4 }, { 13184, 10, -4 }, { -2444, 10, -4 }, { 10011, 10, -4 }, { 3649, 10, -4 }, { -4274, 10, -4 }, { 10571, 10, -4 }, { -1502, 10, -4 }, { 3338, 10, -4 }, { 6171, 10, -4 }, { -3271, 10, -4 }, { -496, 10, -3 }, { -385, 10, -3 }, { 5139, 10, -4 }, { -11252, 10, -4 }, { 3623, 10, -4 }, { -2294, 10, -4 }, { 7013, 10, -4 }, { 10295, 10, -4 }, { -8888, 10, -4 }, { 4585, 10, -4 }, { -486, 10, -3 }, { -7679, 10, -4 }, { 11316, 10, -4 }, { -3286, 10, -4 }, { 6043, 10, -4 }, { 8699, 10, -4 }, { -9069, 10, -4 }, { 16784, 10, -4 }, { -11617, 10, -4 }, { -9434, 10, -4 }, { -1039, 10, -3 }, { 9771, 10, -4 }, { 17649, 10, -4 }, { -1626, 10, -3 }, { -10479, 10, -4 }, { 7569, 10, -4 }, { -916, 10, -3 }, { -14918, 10, -4 }, { 1856, 10, -3 }, { -7211, 10, -4 }, { 9267, 10, -4 }, { -25356, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0065BC6800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 545919, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66212, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 15841551894193424896", "10299344 5 18412830196218439202", "11456790 92 17703524268100701995", "11823591 26 11887954328492848613", "11991303 11 16954204705147529837", "12166972 35 18338238271240195617", "12596602 18 17775286058043120026", "12895837 130 8502356841754306251", "13533116 47 18341051933900359513", "13540713 5 14762626487503212312", "13668630 136 17749107833627869291", "13673619 4 18407759222958859364", "13685833 64 18409730668417866256", "13782708 43 18336540526391196632", "14123256 34 18260269641859596978", "14216079 64 18410009931613364155", "14251764 18 18060419144198741634", "14251764 30 18410854335184405370", "14347424 109 17989203780526539064", "14428016 167 18411134697770738130", "14556957 393 15936985024208214686", "15064986 96 16629690505039103662", "15183329 4 18040433291408295010", "15198563 99 16950838107405298301", "15352257 5 18412826880361768634", "15419008 91 18264466482007130572", "15510800 12 18261967309372824267", "16992779 147 16700592706347283696", "16994733 274 9583525300154822599", "1768 124 18131350817066676166", "1813 80 18114181947167236308", "18222031 100 17894625985144409029", "190975 80 18343015602117812762", "1979834 28 16486982773857069036", "20028762 73 18343584048976070222", "20715895 44 9151165463972385150", "21267235 1 18408325483877950089", "21304304 249 18410857685407083375", "21307412 95 17675929819903308083", "21365058 113 17095245860654318421", "21424621 283 10159702395379296253", "21585481 151 18060145327413243886", "21585482 111 10087382014095469299", "21987483 16 16698340979643227303", "22149856 69 18060142008088559920", "22224240 67 12679463084379924353", "229767 44 17917426566475891807", "23522609 53 18122941735068813208", "23559900 14 17459758214737234729", "23569917 315 18265055907399987483", "23569943 247 18263081024742519019", "2838139 119 7925624501810608034", "3383291 50 18333733554710663515", "3627633 1 18263079933441354924", "3663271 9 17704075109369969579", "437815 12 18260547831366011949", "465052 167 18273498983319465524", "5219985 9 18186523202283240084", "5385378 56 12319465368117319044", "54039377 194 18340772547137604438", "543368 44 9079121051536988443", "559249 180 18411982469244329707", "5718773 13 18412543249727966359", "5937810 71 12613025068755542407", "636775 8 18128827348836604190", "6712543 237 16558752321560665159", "9831232 110 18271252595528830430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51313, 10, -2 }, { 2406, 10, -2 }, { 267, 10, -2 }, { 124, 10, -2 }, { 446, 10, -2 }, { 56, 10, -2 }, { 34, 10, -2 }, { -2154, 10, -2 }, { -542, 10, -2 }, { -67, 10, -2 }, { 97, 10, -2 }, { -2, 10, -2 }, { 57, 10, -2 }, { 36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1135786, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2748, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 9, 27, 22, 23, 18, 34, 3, 42, 14, 16, 8, 43, 19, 21, 5, 10, 29, 35, 41, 45, 4, 37, 28, 11, 36, 20, 32, 24, 31, 17, 33, 44, 2, 30, 39, 15, 40, 7, 38, 12, 26, 25, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.68", "10 -0.24", "11 -0.15", "13 -0.15", "14 0.57", "15 0.71", "16 0.28", "17 0.25", "18 -0.15", "19 0.23", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "29 0.37", "3 -0.57", "30 0.27", "31 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.27", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "5 0.03", "6 -0.49", "7 0.03", "8 -0.57", "9 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 donor", "5 5 10 11 12 13 rings", "5 7 8 17 18 19 rings", "6 11 12 20 21 22 23 rings", "6 18 19 24 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }